#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/60/2006058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006058
loop_
_publ_author_name
'Alexander, N. C.'
'Robinson, B. H.'
'Simpson, J.'
_publ_contact_author
; Professor Jim Simpson
  Department of Chemistry
  University of Otago
  P.O. Box 56
  Dunedin
  NEW ZEALAND
;
_publ_section_title
;μ-1,4-Bis(diphenylphosphino)phenylene-P:P'-bis[μ₃-benzylidyne-octacarbonyl-triangulo-tricobalt(3
 Co---Co)]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              425
_journal_page_last               428
_journal_paper_doi               10.1107/S010827019601503X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[{Co (C O)8 (C7 H5)}2 (C30 H24 P2)]'
_chemical_formula_sum            'C60 H34 Co6 O16 P2'
_chemical_formula_weight         1426.39
_chemical_name_systematic
;μ-1,4-Bis(diphenylphosphino)phenylene-P,P'-bis[μ₃-benzylidene-octacarbonyl-
triangulo-tricobalt(3
 Co---Co)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.324(3)
_cell_length_b                   17.688(4)
_cell_length_c                   17.810(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     2922.4(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5127
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        1.04
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   'empirical \y scans (Sheldrick, 1990)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs
'not available (SHELX76 refinement; Sheldrick, 1976)'
_refine_ls_hydrogen_treatment    'constr (C-H 0.92-0.98\%A) (AFIX SHELX76)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0487
_refine_ls_shift/esd_max         0.055
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0979/[σ²(F) + 0.000241F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0434
_reflns_number_observed          3369
_reflns_number_total             5127
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1249.cif
_cod_data_source_block           pdum
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.0979/[\s^2^(F) +
0.000241F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.0979/[\s^2^(F) + 0.000241F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006058
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Co1 1 0.09102(8) 0.58075(4) 0.26118(4) 0.0198(3) Uani d . Co
Co2 1 0.06435(9) 0.59381(5) 0.12244(4) 0.0291(3) Uani d . Co
Co3 1 0.24986(9) 0.66948(5) 0.19806(4) 0.0251(3) Uani d . Co
C1 1 0.0471(6) 0.6685(3) 0.2012(3) 0.0191(18) Uani d . C
C2 1 -0.0608(6) 0.7285(3) 0.2045(3) 0.023(2) Uani d . C
C3 1 -0.0258(7) 0.8003(3) 0.2318(3) 0.031(2) Uani d . C
H3 1 0.0748(7) 0.8118(3) 0.2493(3) 0.040 Uiso calc R H
C4 1 -0.1291(8) 0.8565(3) 0.2353(3) 0.037(2) Uani d . C
H4 1 -0.1007(8) 0.9069(3) 0.2543(3) 0.040 Uiso calc R H
C5 1 -0.2725(8) 0.8412(4) 0.2117(4) 0.047(3) Uani d . C
H5 1 -0.3463(8) 0.8803(4) 0.2142(4) 0.040 Uiso calc R H
C6 1 -0.3091(7) 0.7710(4) 0.1850(4) 0.050(3) Uani d . C
H6 1 -0.4105(7) 0.7598(4) 0.1691(4) 0.040 Uiso calc R H
C7 1 -0.2084(7) 0.7159(4) 0.1801(4) 0.040(3) Uani d . C
H7 1 -0.2388(6) 0.6666(4) 0.1591(4) 0.040 Uiso calc R H
P1 1 0.13083(16) 0.61497(8) 0.38215(8) 0.0180(5) Uani d . P
C8 1 0.0489(5) 0.5505(3) 0.4472(3) 0.0166(19) Uani d . C
C9 1 0.0027(6) 0.5769(3) 0.5148(3) 0.0211(19) Uani d . C
H9 1 0.0025(6) 0.6281(3) 0.5242(3) 0.040 Uiso calc R H
C10 1 0.0428(6) 0.4732(3) 0.4334(3) 0.0194(19) Uani d . C
H10 1 0.0729(6) 0.4531(3) 0.3899(3) 0.040 Uiso calc R H
C111 1 0.3166(6) 0.6114(3) 0.4265(3) 0.022(2) Uani d . C
C112 1 0.3474(6) 0.6275(3) 0.5039(3) 0.027(2) Uani d . C
H112 1 0.2711(6) 0.6452(3) 0.5336(3) 0.040 Uiso calc R H
C113 1 0.4869(7) 0.6179(4) 0.5380(3) 0.039(2) Uani d . C
H113 1 0.5091(7) 0.6304(4) 0.5915(3) 0.040 Uiso calc R H
C114 1 0.5943(7) 0.5920(4) 0.4976(4) 0.039(2) Uani d . C
H114 1 0.6919(7) 0.5848(4) 0.5226(4) 0.040 Uiso calc R H
C115 1 0.5647(7) 0.5755(3) 0.4219(3) 0.033(2) Uani d . C
H115 1 0.6412(7) 0.5565(3) 0.3930(3) 0.040 Uiso calc R H
C116 1 0.4270(6) 0.5858(3) 0.3870(3) 0.027(2) Uani d . C
H116 1 0.4072(6) 0.5745(3) 0.3331(3) 0.040 Uiso calc R H
C211 1 0.0508(6) 0.7052(3) 0.4068(3) 0.0207(18) Uani d . C
C212 1 -0.0981(7) 0.7116(3) 0.3912(3) 0.030(2) Uani d . C
H212 1 -0.1535(7) 0.6699(3) 0.3664(3) 0.040 Uiso calc R H
C213 1 -0.1680(8) 0.7762(4) 0.4107(4) 0.043(3) Uani d . C
H213 1 -0.2727(8) 0.7804(4) 0.3993(4) 0.040 Uiso calc R H
C214 1 -0.0905(9) 0.8354(4) 0.4460(4) 0.050(3) Uani d . C
H214 1 -0.1408(9) 0.8811(4) 0.4602(4) 0.040 Uiso calc R H
C215 1 0.0559(9) 0.8300(4) 0.4611(4) 0.048(3) Uani d . C
H215 1 0.1102(9) 0.8718(4) 0.4864(4) 0.040 Uiso calc R H
C216 1 0.1276(7) 0.7654(3) 0.4413(4) 0.035(3) Uani d . C
H216 1 0.2327(7) 0.7622(3) 0.4514(4) 0.040 Uiso calc R H
C12 1 -0.0871(7) 0.5536(3) 0.2728(4) 0.024(2) Uani d . C
O12 1 -0.2039(5) 0.5368(2) 0.2802(2) 0.0367(17) Uani d . O
C13 1 0.1941(7) 0.4937(4) 0.2627(3) 0.030(2) Uani d . C
O13 1 0.2544(5) 0.4377(2) 0.2611(3) 0.0482(19) Uani d . O
C21 1 -0.0998(9) 0.5418(4) 0.1111(3) 0.052(3) Uani d . C
O21 1 -0.2053(7) 0.5070(4) 0.1029(3) 0.090(3) Uani d . O
C22 1 0.0298(7) 0.6542(4) 0.0418(3) 0.036(3) Uani d . C
O22 1 0.0055(5) 0.6923(3) -0.0102(2) 0.0525(19) Uani d . O
C23 1 0.1836(10) 0.5212(5) 0.0918(4) 0.066(4) Uani d . C
O23 1 0.2562(8) 0.4763(4) 0.0727(3) 0.127(4) Uani d . O
C31 1 0.2730(6) 0.7414(4) 0.1291(3) 0.029(2) Uani d . C
O31 1 0.2932(5) 0.7887(3) 0.0881(3) 0.0470(19) Uani d . O
C32 1 0.3192(7) 0.7283(3) 0.2765(4) 0.034(2) Uani d . C
O32 1 0.3690(5) 0.7678(3) 0.3220(2) 0.049(2) Uani d . O
C33 1 0.4032(7) 0.6069(4) 0.1878(4) 0.040(3) Uani d . C
O33 1 0.4977(6) 0.5682(3) 0.1805(3) 0.069(2) Uani d . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co2 Co1 Co3 . 59.70(10) no
Co1 Co2 Co3 . 60.80(10) no
Co2 Co3 Co1 . 59.50(10) no
C12 Co1 C13 . 105.8(3) no
C12 Co1 C1 . 97.8(2) no
C13 Co1 C1 . 141.6(2) no
C12 Co1 P1 . 91.6(2) yes
C13 Co1 P1 . 100.3(2) yes
C1 Co1 Co2 . 50.8(2) no
C1 Co1 Co3 . 48.7(2) no
C1 Co1 P1 . 109.0(2) no
P1 Co1 Co2 . 158.50(10) no
P1 Co1 Co3 . 102.40(10) no
C12 Co1 Co2 . 98.2(2) no
C12 Co1 Co3 . 146.3(2) no
C13 Co1 Co2 . 95.4(2) no
C13 Co1 Co3 . 101.7(2) no
C21 Co2 C22 . 97.7(3) no
C21 Co2 C23 . 98.4(4) no
C22 Co2 C23 . 104.3(3) no
C21 Co2 C1 . 107.5(3) no
C22 Co2 C1 . 98.8(3) no
C23 Co2 C1 . 142.5(3) no
C21 Co2 Co1 . 93.7(2) no
C22 Co2 Co1 . 148.1(2) no
C23 Co2 Co1 . 103.3(2) no
C1 Co2 Co1 . 49.40(10) no
C1 Co2 Co3 . 49.0(2) no
C21 Co2 Co3 . 152.5(2) no
C22 Co2 Co3 . 100.0(2) no
C23 Co2 Co3 . 97.5(3) no
C31 Co3 C32 . 93.6(3) no
C31 Co3 C33 . 102.2(3) no
C32 Co3 C33 . 101.7(3) no
C31 Co3 C1 . 102.5(2) no
C32 Co3 C1 . 105.2(3) no
C33 Co3 C1 . 142.0(3) no
C31 Co3 Co2 . 97.9(2) no
C32 Co3 Co2 . 155.1(2) no
C33 Co3 Co2 . 97.4(2) no
C1 Co3 Co2 . 50.8(2) no
C1 Co3 Co1 . 49.0(2) no
C31 Co3 Co1 . 150.4(2) no
C32 Co3 Co1 . 101.3(2) no
C33 Co3 Co1 . 99.7(2) no
C2 C1 Co1 . 132.6(4) no
C2 C1 Co2 . 128.8(4) no
C2 C1 Co3 . 133.2(4) no
Co1 C1 Co2 . 79.8(2) no
Co3 C1 Co1 . 82.3(2) no
Co3 C1 Co2 . 80.2(2) no
C3 C2 C1 . 122.6(5) no
C3 C2 C7 . 115.9(6) no
C7 C2 C1 . 121.5(5) no
C4 C3 C2 . 122.1(6) no
C5 C4 C3 . 119.8(6) no
C6 C5 C4 . 119.0(6) no
C5 C6 C7 . 121.7(7) no
C6 C7 C2 . 121.4(6) no
C111 P1 C8 . 98.1(2) yes
C8 P1 Co1 . 113.6(2) yes
C211 P1 C8 . 100.6(2) yes
C111 P1 C211 . 108.5(3) yes
C111 P1 Co1 . 117.7(2) yes
C211 P1 Co1 . 115.8(2) yes
C9 C8 P1 . 121.2(4) no
C10 C8 P1 . 120.6(4) no
C9 C8 C10 . 118.0(5) no
C8 C9 C10 3_566 120.3(5) no
C8 C10 C9 3_566 121.8(5) no
C116 C111 C112 . 118.4(5) no
C112 C111 P1 . 120.4(4) no
C116 C111 P1 . 120.9(4) no
C113 C112 C111 . 119.6(6) no
C114 C113 C112 . 120.9(6) no
C113 C114 C115 . 120.0(6) no
C114 C115 C116 . 119.8(6) no
C111 C116 C115 . 121.5(5) no
C212 C211 P1 . 116.4(4) no
C216 C211 P1 . 124.6(5) no
C216 C211 C212 . 118.9(5) no
C213 C212 C211 . 120.3(6) no
C212 C213 C214 . 120.2(7) no
C215 C214 C213 . 120.0(7) no
C214 C215 C216 . 120.3(7) no
C211 C216 C215 . 120.2(6) no
O12 C12 Co1 . 179.2(5) no
O13 C13 Co1 . 176.8(6) no
O21 C21 Co2 . 178.7(7) no
O22 C22 Co2 . 178.9(6) no
O23 C23 Co2 . 179.5(8) no
O31 C31 Co3 . 176.4(6) no
O32 C32 Co3 . 174.8(6) no
O33 C33 Co3 . 179.2(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 Co2 . 2.469(1) yes
Co1 Co3 . 2.501(1) yes
Co2 Co3 . 2.476(1) yes
Co1 C1 . 1.905(5) yes
Co2 C1 . 1.946(5) yes
Co3 C1 . 1.897(6) yes
C1 C2 . 1.467(7) yes
C2 C3 . 1.388(8) no
C2 C7 . 1.419(8) no
C3 C4 . 1.390(8) no
C4 C5 . 1.388(9) no
C5 C6 . 1.361(9) no
C6 C7 . 1.362(8) no
Co1 P1 . 2.233(2) yes
P1 C8 . 1.845(5) yes
C8 C9 . 1.398(7) yes
C8 C10 . 1.389(7) no
C9 C10 3_566 1.376(7) no
C10 C9 3_566 1.376(7) no
P1 C111 . 1.830(6) yes
P1 C211 . 1.834(5) yes
Co1 C12 . 1.760(7) yes
C12 O12 . 1.150(7) yes
Co1 C13 . 1.814(7) yes
C13 O13 . 1.140(7) yes
Co2 C21 . 1.780(8) yes
C21 O21 . 1.157(8) yes
Co2 C22 . 1.793(7) yes
C22 O22 . 1.148(7) yes
Co2 C23 . 1.818(8) yes
C23 O23 . 1.119(8) yes
Co3 C31 . 1.796(6) yes
C31 O31 . 1.139(6) yes
Co3 C32 . 1.808(7) yes
C32 O32 . 1.133(7) yes
Co3 C33 . 1.831(7) yes
C33 O33 . 1.135(7) yes
C111 C112 . 1.409(7) no
C111 C116 . 1.380(7) no
C112 C113 . 1.390(8) no
C113 C114 . 1.369(8) no
C114 C115 . 1.381(8) no
C115 C116 . 1.382(8) no
C211 C212 . 1.393(8) no
C211 C216 . 1.392(8) no
C212 C213 . 1.376(8) no
C213 C214 . 1.387(9) no
C214 C215 . 1.368(9) no
C215 C216 . 1.387(8) no
